Table 3.

Predicted parameters for MMFF94+ conformational set

Compound	H-bonds (n)	SH/H	Sburied	Stotal	SMHP(MMFF94+)
DA	5	71.58	156.45	164.68	0.52
L-DOPA	4	85.63	174.55	188.54	0.47
1	3	74.75	203.03	381.96	0.33
2	4	25.25	233.29	378.34	0.54
3	6	98.04	232.34	389.49	0.34
4	3	28.99	208.67	374.68	0.47
5	1	24.43	105.31	411.50	0.20
6	1	17.78	118.10	422.57	0.24
7	3	70.13	102.85	410.57	0.08
8	2	22.72	209.30	416.51	0.45
9	3	74.11	218.03	379.11	0.38
10	2	11.20	215.25	368.15	0.55
11	4	14.94	220.00	375.44	0.55
12	4	16.46	215.50	368.48	0.54

Notes: S_MHP = (S_buried − S_H/H)/(S_total), where S_H/H is the hydrophilic match surface, S_buried is the contact (hydrophobic) surface, and S_total is the total ligand surface.

Abbreviations: DA, dopamine; L-DOPA, levodopa; MMFF94, Merck Molecular Force Field (Merck & Co, Whitehouse Station, NJ); MMFF94+, after MMFF94 optimization; n, number.